(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carboxylic acid; trifluoroacetic acid

• ChemBase ID: 132858
• Molecular Formular: C13H21F3N2O5
• Molecular Mass: 342.3114496
• Monoisotopic Mass: 342.14025644
• SMILES: CC(C)C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N.C(=O)(C(F)(F)F)O
• Canonical SMILES: OC(=O)C(F)(F)F.CC(C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N)C
• InChI: InChI=1S/C11H20N2O3.C2HF3O2/c1-7(2)6-8(12)10(14)13-5-3-4-9(13)11(15)16;3-2(4,5)1(6)7/h7-9H,3-6,12H2,1-2H3,(H,15,16);(H,6,7)/t8-,9-;/m0./s1
• InChIKey: AUVSSRGHMVVWPD-OZZZDHQUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carboxylic acid; trifluoroacetic acid
• IUPAC Traditional name: (2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carboxylic acid; trifluoroacetic acid
• Synonyms: Leu-Pro trifluoroacetate salt

Database IDs

• CAS Number: 67320-92-7
• MDL Number: MFCD00077131
• PubChem SID: 162227135
• PubChem CID: 71308603

CALCULATED PROPERTIES

• Acid pKa: 3.9154751
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8583293
• LogD (pH = 7.4): -1.885646
• Log P: -1.8530816
• Molar Refractivity: 59.1574 cm^3
• Polarizability: 23.549238 Å^3
• Polar Surface Area: 83.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: white powder

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C